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BDBM50539510

E3L059860
Internal ID: BDB059860
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059860/BDB059860.sdf
Basic Properties
Compound ID
E3L059860
Internal ID
BDB059860
Molecular formula
C25H24F3N3O3
Molecular weight
471.479000
Exact mass
471.176976
XLogP
5.7587
TPSA
88.1400
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
DXLKPRPZCXLXEJ-QGZVFWFLSA-N
SMILES
C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(C#N)cc1)CC(=O)O
Aliases
BDBM50539510 (preferred) (3R)-6-[2-[[2-(4-cyanophenyl)-5-(trifluoromethyl)imidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (source_name) BDBM50539510 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539510 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539510 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539510 Open - 10.1016/j.bmcl.2019.126928 PMID: 31889664
PubChem CID132009690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(C#N)cc1)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059860/BDB059860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059860/BDB059860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059860/BDB059860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059860/BDB059860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059860/BDB059860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50539510 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126928
PMID: 31889664 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50539510 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126928
PMID: 31889664 		1